5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole

C26H22Cl2F2N2O2 — CID 169227490

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole
SMILESC#Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C(F)(F)C2)cc1
InChIInChI=1S/C26H22Cl2F2N2O2/c1-2-16-6-10-18(11-7-16)32-13-12-22(26(29,30)15-32)33-14-19-24(31-34-25(19)17-8-9-17)23-20(27)4-3-5-21(23)28/h1,3-7,10-11,17,22H,8-9,12-15H2
InChIKeyZCLMBHCWYITVCY-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.94
Rot. Bonds6

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole (PubChem CID 169227490) has the molecular formula C26H22Cl2F2N2O2 and a molecular weight of 503.38 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole
PubChem CID169227490
Molecular FormulaC26H22Cl2F2N2O2
Molecular Weight503.38 g/mol
Exact Mass502.10
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole
SMILESC#Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C(F)(F)C2)cc1
InChIInChI=1S/C26H22Cl2F2N2O2/c1-2-16-6-10-18(11-7-16)32-13-12-22(26(29,30)15-32)33-14-19-24(31-34-25(19)17-8-9-17)23-20(27)4-3-5-21(23)28/h1,3-7,10-11,17,22H,8-9,12-15H2
InChIKeyZCLMBHCWYITVCY-UHFFFAOYSA-N
XLogP6.94
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462
2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite
CID 164566746
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 155223543
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
CID 164566603
3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
(3R,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3S,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159143355
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 174228818
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 164566670
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile
CID 155223534

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole (CID 169227490) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole is C#Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C(F)(F)C2)cc1.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole?
The InChIKey is ZCLMBHCWYITVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F2N2O2/c1-2-16-6-10-18(11-7-16)32-13-12-22(26(29,30)15-32)33-14-19-24(31-34-25(19)17-8-9-17)23-20(27)4-3-5-21(23)28/h1,3-7,10-11,17,22H,8-9,12-15H2.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole has a molecular weight of 503.38 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 169227490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).